[Pw_forum] How to calculate the properties of free OH

[Paolo Giannozzi]

On Oct 23, 2007, at 9:36 , shoutian sun wrote:

> please set nelec=... in the NAMELIST&SYSTEM in the input
> file of pw.x.

this is not needed, unless one wants to make a calculation
for a non neutral system.

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222